2-(2-bromophenoxy)-3-chloro-5-nitrobenzoic acid

C13H7BrClNO5 — CID 107186728

IUPAC2-(2-bromophenoxy)-3-chloro-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1Oc1ccccc1Br
InChIInChI=1S/C13H7BrClNO5/c14-9-3-1-2-4-11(9)21-12-8(13(17)18)5-7(16(19)20)6-10(12)15/h1-6H,(H,17,18)
InChIKeyWHDPLKWVFNTIBW-UHFFFAOYSA-N
MW372.56 g/mol
LogP4.50
Rot. Bonds4

About 2-(2-bromophenoxy)-3-chloro-5-nitrobenzoic acid

2-(2-bromophenoxy)-3-chloro-5-nitrobenzoic acid (PubChem CID 107186728) has the molecular formula C13H7BrClNO5 and a molecular weight of 372.56 g/mol. Its IUPAC name is 2-(2-bromophenoxy)-3-chloro-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2-bromophenoxy)-3-chloro-5-nitrobenzoic acid
PubChem CID107186728
Molecular FormulaC13H7BrClNO5
Molecular Weight372.56 g/mol
Exact Mass370.92
IUPAC Name2-(2-bromophenoxy)-3-chloro-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1Oc1ccccc1Br
InChIInChI=1S/C13H7BrClNO5/c14-9-3-1-2-4-11(9)21-12-8(13(17)18)5-7(16(19)20)6-10(12)15/h1-6H,(H,17,18)
InChIKeyWHDPLKWVFNTIBW-UHFFFAOYSA-N
XLogP4.50
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2-bromophenoxy)-3-chloro-5-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-2-(2-chlorophenoxy)-5-nitrobenzoic acid
CID 107186652
3-chloro-2-(2-fluorophenoxy)-5-nitrobenzoic acid
CID 107186648
2-(4-bromophenoxy)-3-chloro-5-nitrobenzoic acid
CID 107186650
3-chloro-2-(4-iodophenoxy)-5-nitrobenzoic acid
CID 107186775
1-[2-(2-bromophenoxy)-5-nitrophenyl]ethanone
CID 62871575
2-[2-(bromomethyl)phenoxy]-1,3-dichloro-5-nitrobenzene
CID 107088258
2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene
CID 106891273
3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 107186692
2-(3-bromo-5-nitrophenoxy)benzoic acid
CID 103588474
2-bromo-4-(2-chloro-4-nitrophenoxy)benzoic acid
CID 107282520
2-(2-bromo-5-nitrophenoxy)-6-chlorobenzoic acid
CID 103010752
3-chloro-2-[3-(dimethylamino)propoxy]-5-nitrobenzoic acid
CID 107186828

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenoxy)-3-chloro-5-nitrobenzoic acid?
The IUPAC name of 2-(2-bromophenoxy)-3-chloro-5-nitrobenzoic acid (CID 107186728) is 2-(2-bromophenoxy)-3-chloro-5-nitrobenzoic acid.
What is the SMILES notation for 2-(2-bromophenoxy)-3-chloro-5-nitrobenzoic acid?
The canonical SMILES for 2-(2-bromophenoxy)-3-chloro-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1Oc1ccccc1Br.
What is the InChIKey of 2-(2-bromophenoxy)-3-chloro-5-nitrobenzoic acid?
The InChIKey is WHDPLKWVFNTIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClNO5/c14-9-3-1-2-4-11(9)21-12-8(13(17)18)5-7(16(19)20)6-10(12)15/h1-6H,(H,17,18).
What are the key properties of 2-(2-bromophenoxy)-3-chloro-5-nitrobenzoic acid?
2-(2-bromophenoxy)-3-chloro-5-nitrobenzoic acid has a molecular weight of 372.56 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenoxy)-3-chloro-5-nitrobenzoic acid is sourced from PubChem (CID 107186728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).